(1S,5R)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 864886
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCN1C(=O)CCC1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)CCN1CCCC1=O
• InChI: InChI=1S/C17H24N4O2S/c22-16-2-1-5-20(16)7-6-19-8-13-3-4-15(10-19)21(17(13)23)9-14-11-24-12-18-14/h11-13,15H,1-10H2/t13-,15+/m0/s1
• InChIKey: ZBHAELQNQZAJBM-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(2-oxo-1-pyrrolidinyl)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.238782
• LogD (pH = 7.4): -0.5515152
• Log P: -0.11488117
• 摩尔折射率: 92.0172 cm^3
• 极化性: 35.688324 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.75
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5